MMsINC Database Search


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MMsINC code: MMs00541119

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

O=C(NCC1CCNCC1)c1ccncc1

InChI:

InChI=1/C12H17N3O/c16-12(11-3-7-14-8-4-11)15-9-10-1-5-13-6-2-10/h3-4,7-8,10,13H,1-2,5-6,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8276 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -0.66852	SlogP: 0.811	Reactive groups: 0

Topological Properties
Globularity: 0.0479171	Sterimol/B1: 2.92246	Sterimol/B2: 3.07424	Sterimol/B3: 3.34403
Sterimol/B4: 5.16519	Sterimol/L: 14.5907

Surface and Volume Properties
Accessible surface: 443.836	Positive charged surface: 350.059	Negative charged surface: 93.7768	Volume: 222.75
Hydrophobic surface: 361.836	Hydrophilic surface: 82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00541120
CHEMBLOCK-ZINC03957439